(1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate

C16H15FO2 — CID 89475194

IUPAC(1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
SMILESC#CC1(OC(=O)C(=C)C)CCCc2c(F)cccc21
InChIInChI=1S/C16H15FO2/c1-4-16(19-15(18)11(2)3)10-6-7-12-13(16)8-5-9-14(12)17/h1,5,8-9H,2,6-7,10H2,3H3
InChIKeyWNFCFBNVIMCTPU-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.11
Rot. Bonds2

About (1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate

(1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate (PubChem CID 89475194) has the molecular formula C16H15FO2 and a molecular weight of 258.29 g/mol. Its IUPAC name is (1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
PubChem CID89475194
Molecular FormulaC16H15FO2
Molecular Weight258.29 g/mol
Exact Mass258.11
IUPAC Name(1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
SMILESC#CC1(OC(=O)C(=C)C)CCCc2c(F)cccc21
InChIInChI=1S/C16H15FO2/c1-4-16(19-15(18)11(2)3)10-6-7-12-13(16)8-5-9-14(12)17/h1,5,8-9H,2,6-7,10H2,3H3
InChIKeyWNFCFBNVIMCTPU-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3'-Methylidenespiro(2,3-dihydro-1H-naphthalene-4,5'-oxolane)-2'-one
CID 185671
1,1-diphenylprop-2-ynyl Acetate
CID 10974515
(6-Fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate
CID 11500490
3-[4-(4-Fluorophenyl)phenyl]hex-1-yn-3-yl 2,2-dimethylpropanoate
CID 20345532
2-[4-(2-Fluorophenyl)phenyl]but-3-yn-2-yl acetate
CID 20345545
3-[4-(2,4-Difluorophenyl)phenyl]hept-1-yn-3-yl acetate
CID 20345574
2-[4-(4-Fluorophenyl)phenyl]but-3-yn-2-yl acetate
CID 20345578
3-[4-(4-Fluorophenyl)phenyl]hex-1-yn-3-yl acetate
CID 20345581
3-[4-(4-Fluorophenyl)phenyl]hept-1-yn-3-yl 2,2-dimethylpropanoate
CID 20345600
3-[4-(2,4-Difluorophenyl)phenyl]pent-1-yn-3-yl acetate
CID 20345604
2-[4-(4-Fluorophenyl)phenyl]but-3-yn-2-yl hexanoate
CID 20345608
2-[4-(4-Fluorophenyl)phenyl]but-3-yn-2-yl butanoate
CID 20345609

Frequently Asked Questions

What is the IUPAC name of (1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate (CID 89475194) is (1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate is C#CC1(OC(=O)C(=C)C)CCCc2c(F)cccc21.
What is the InChIKey of (1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
The InChIKey is WNFCFBNVIMCTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2/c1-4-16(19-15(18)11(2)3)10-6-7-12-13(16)8-5-9-14(12)17/h1,5,8-9H,2,6-7,10H2,3H3.
What are the key properties of (1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
(1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate has a molecular weight of 258.29 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethynyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 89475194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).